The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case

Detalhes bibliográficos
Autor(a) principal: Nogueira, Bernardo Albuquerque
Data de Publicação: 2021
Outros Autores: Milani, Alberto, Castiglioni, Chiara, Fausto, Rui
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/99966
https://doi.org/10.1002/jrs.6091
Resumo: In this study, the polarized Raman spectra of the R3c LiNbO3 crystal are used as a benchmark test for density functional theory (DFT) full periodic boundary conditions linear combination of atomic orbitals (LCAO) calculation of the Raman tensors, according to the implementation in the CRYSTAL software. The theoretical approach used proved to provide excellent results regarding wavenumbers and relative intensities predictions for the transverse optical modes of both A1 and E symmetry, considerably improving over previously reported data based on the plane waves approach. Overall, the present investigation demonstrates that the LCAO approach, as implemented in the CRYSTAL software, gives excellent results regarding the calculation of Raman tensors and polarized Raman spectra. The possibility to put in correspondence the individual Raman tensors components and bands intensities in the different back-scattering experimental configurations revealed that the computed Raman tensors are very accurate, not only considering their average values (tensors invariant in the combination suitable for the description of Raman scattering of isotropic materials) but also when the tensors individual components are considered. Based on the present results, a reassignment of the E (TO) modes of the R3c LiNbO3 crystal is proposed, in particular for the 2 E and 9 E modes, which have been a matter of discussion in the recent years.
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spelling The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test caseCRYSTAL softwarefully periodic LCAOLiNbO3lithium niobatepolarized RamanIn this study, the polarized Raman spectra of the R3c LiNbO3 crystal are used as a benchmark test for density functional theory (DFT) full periodic boundary conditions linear combination of atomic orbitals (LCAO) calculation of the Raman tensors, according to the implementation in the CRYSTAL software. The theoretical approach used proved to provide excellent results regarding wavenumbers and relative intensities predictions for the transverse optical modes of both A1 and E symmetry, considerably improving over previously reported data based on the plane waves approach. Overall, the present investigation demonstrates that the LCAO approach, as implemented in the CRYSTAL software, gives excellent results regarding the calculation of Raman tensors and polarized Raman spectra. The possibility to put in correspondence the individual Raman tensors components and bands intensities in the different back-scattering experimental configurations revealed that the computed Raman tensors are very accurate, not only considering their average values (tensors invariant in the combination suitable for the description of Raman scattering of isotropic materials) but also when the tensors individual components are considered. Based on the present results, a reassignment of the E (TO) modes of the R3c LiNbO3 crystal is proposed, in particular for the 2 E and 9 E modes, which have been a matter of discussion in the recent years.Wiley2021-02-26info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/99966http://hdl.handle.net/10316/99966https://doi.org/10.1002/jrs.6091eng0377-0486Nogueira, Bernardo AlbuquerqueMilani, AlbertoCastiglioni, ChiaraFausto, Ruiinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2022-08-31T11:22:12Zoai:estudogeral.uc.pt:10316/99966Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:17:26.539100Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case
title The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case
spellingShingle The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case
Nogueira, Bernardo Albuquerque
CRYSTAL software
fully periodic LCAO
LiNbO3
lithium niobate
polarized Raman
title_short The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case
title_full The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case
title_fullStr The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case
title_full_unstemmed The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case
title_sort The correlation between experimental polarized Raman spectra and their density functional theory prediction in the LCAO framework: The R3c LiNbO3 crystal as a test case
author Nogueira, Bernardo Albuquerque
author_facet Nogueira, Bernardo Albuquerque
Milani, Alberto
Castiglioni, Chiara
Fausto, Rui
author_role author
author2 Milani, Alberto
Castiglioni, Chiara
Fausto, Rui
author2_role author
author
author
dc.contributor.author.fl_str_mv Nogueira, Bernardo Albuquerque
Milani, Alberto
Castiglioni, Chiara
Fausto, Rui
dc.subject.por.fl_str_mv CRYSTAL software
fully periodic LCAO
LiNbO3
lithium niobate
polarized Raman
topic CRYSTAL software
fully periodic LCAO
LiNbO3
lithium niobate
polarized Raman
description In this study, the polarized Raman spectra of the R3c LiNbO3 crystal are used as a benchmark test for density functional theory (DFT) full periodic boundary conditions linear combination of atomic orbitals (LCAO) calculation of the Raman tensors, according to the implementation in the CRYSTAL software. The theoretical approach used proved to provide excellent results regarding wavenumbers and relative intensities predictions for the transverse optical modes of both A1 and E symmetry, considerably improving over previously reported data based on the plane waves approach. Overall, the present investigation demonstrates that the LCAO approach, as implemented in the CRYSTAL software, gives excellent results regarding the calculation of Raman tensors and polarized Raman spectra. The possibility to put in correspondence the individual Raman tensors components and bands intensities in the different back-scattering experimental configurations revealed that the computed Raman tensors are very accurate, not only considering their average values (tensors invariant in the combination suitable for the description of Raman scattering of isotropic materials) but also when the tensors individual components are considered. Based on the present results, a reassignment of the E (TO) modes of the R3c LiNbO3 crystal is proposed, in particular for the 2 E and 9 E modes, which have been a matter of discussion in the recent years.
publishDate 2021
dc.date.none.fl_str_mv 2021-02-26
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/99966
http://hdl.handle.net/10316/99966
https://doi.org/10.1002/jrs.6091
url http://hdl.handle.net/10316/99966
https://doi.org/10.1002/jrs.6091
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0377-0486
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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